# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 08:21:49 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: benzylcarbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)NCc1ccccc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 PMQ  PMQ  'benzylcarbamic acid      '  ligand  20  11  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PMQ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PMQ  C17   C  C     0   0.677  -2.4545  -0.5927  -0.0308
 PMQ  O18   O  O     0  -0.520  -2.5406  -1.2900   0.9617
 PMQ  N19   N  NH1   0  -0.629  -1.5707   0.4029  -0.2133
 PMQ  C20   C  CH2   0  -0.357  -0.5760   0.7757   0.7606
 PMQ  C21   C  CR6   0   0.110   0.8306   0.4026   0.3577
 PMQ  C22   C  CR16  0  -0.309   1.8666   1.3170   0.5172
 PMQ  C23   C  CR16  0  -0.241   3.1716   0.9794   0.1794
 PMQ  C24   C  CR16  0  -0.270   3.4535  -0.2803  -0.3294
 PMQ  C25   C  CR16  0  -0.240   2.4237  -1.1990  -0.4956
 PMQ  C26   C  CR16  0  -0.293   1.1226  -0.8598  -0.1538
 PMQ  HN19  H  HNH1  0   0.405  -1.5718   0.8965  -1.0920
 PMQ  H20   H  HCH2  0   0.267  -0.6317   1.8523   0.9329
 PMQ  H20A  H  HCH2  0   0.270  -0.8313   0.2977   1.7064
 PMQ  H22   H  HCR6  0   0.252   1.6522   2.3060   0.9057
 PMQ  H23   H  HCR6  0   0.255   3.9655   1.7039   0.3077
 PMQ  H24   H  HCR6  0   0.256   4.4678  -0.5463  -0.5971
 PMQ  H25   H  HCR6  0   0.255   2.6362  -2.1836  -0.8921
 PMQ  H26   H  HCR6  0   0.250   0.3325  -1.5890  -0.2867
 PMQ  OXT   O  OH1   0  -0.622  -3.2541  -0.7278  -1.0951
 PMQ  HXT   H  HOH1  0   0.483  -3.8770  -1.4482  -0.9334

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 PMQ  C17  O18   double    1.216  0.020  1.216
 PMQ  C17  N19   single    1.344  0.020  1.344
 PMQ  N19  C20   single    1.441  0.020  1.441
 PMQ  C20  C21   single    1.510  0.020  1.510
 PMQ  C21  C22   aromatic  1.391  0.020  1.391
 PMQ  C21  C26   aromatic  1.393  0.020  1.393
 PMQ  C22  C23   aromatic  1.390  0.020  1.390
 PMQ  C23  C24   aromatic  1.388  0.020  1.388
 PMQ  C24  C25   aromatic  1.390  0.020  1.390
 PMQ  C25  C26   aromatic  1.387  0.020  1.387
 PMQ  N19  HN19  single    0.860  0.020  1.020
 PMQ  C20  H20   single    0.970  0.020  1.090
 PMQ  C20  H20A  single    0.970  0.020  1.090
 PMQ  C22  H22   single    0.930  0.020  1.080
 PMQ  C23  H23   single    0.930  0.020  1.080
 PMQ  C24  H24   single    0.930  0.020  1.080
 PMQ  C25  H25   single    0.930  0.020  1.080
 PMQ  C26  H26   single    0.930  0.020  1.080
 PMQ  C17  OXT   single    1.338  0.020  1.338
 PMQ  OXT  HXT   single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 PMQ  OXT   C17  N19  111.08  3.000
 PMQ  OXT   C17  O18  123.30  3.000
 PMQ  N19   C17  O18  125.61  3.000
 PMQ  HN19  N19  C20  117.60  3.000
 PMQ  HN19  N19  C17  118.72  3.000
 PMQ  C20   N19  C17  123.63  3.000
 PMQ  H20A  C20  H20  106.47  3.000
 PMQ  H20A  C20  C21  109.96  3.000
 PMQ  H20   C20  C21  109.47  3.000
 PMQ  H20A  C20  N19  108.14  3.000
 PMQ  H20   C20  N19  109.06  3.000
 PMQ  C21   C20  N19  113.50  3.000
 PMQ  C26   C21  C22  118.80  3.000
 PMQ  C26   C21  C20  121.14  3.000
 PMQ  C22   C21  C20  120.05  3.000
 PMQ  H22   C22  C23  119.64  3.000
 PMQ  H22   C22  C21  119.57  3.000
 PMQ  C23   C22  C21  120.79  3.000
 PMQ  H23   C23  C24  120.14  3.000
 PMQ  H23   C23  C22  119.83  3.000
 PMQ  C24   C23  C22  120.03  3.000
 PMQ  H24   C24  C25  120.15  3.000
 PMQ  H24   C24  C23  120.29  3.000
 PMQ  C25   C24  C23  119.56  3.000
 PMQ  H25   C25  C26  119.78  3.000
 PMQ  H25   C25  C24  119.97  3.000
 PMQ  C26   C25  C24  120.25  3.000
 PMQ  H26   C26  C25  119.29  3.000
 PMQ  H26   C26  C21  120.15  3.000
 PMQ  C25   C26  C21  120.57  3.000
 PMQ  HXT   OXT  C17  109.12  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 PMQ  CONST_01  C24  C23  C22  C21    0.00   0.0  0
 PMQ  CONST_02  C24  C25  C26  C21    0.00   0.0  0
 PMQ  CONST_03  C25  C26  C21  C22    0.00   0.0  0
 PMQ  CONST_04  C25  C24  C23  C22    0.00   0.0  0
 PMQ  CONST_05  C26  C21  C22  C23    0.00   0.0  0
 PMQ  CONST_06  C26  C25  C24  C23    0.00   0.0  0
 PMQ  CONST_07  C23  C22  C21  C20  180.00   0.0  0
 PMQ  CONST_08  C25  C26  C21  C20  180.00   0.0  0
 PMQ  CONST_09  H23  C23  C22  C21  180.00   0.0  0
 PMQ  CONST_10  H25  C25  C26  C21  180.00   0.0  0
 PMQ  CONST_11  H26  C26  C21  C22  180.00   0.0  0
 PMQ  CONST_12  H24  C24  C23  C22  180.00   0.0  0
 PMQ  CONST_13  H22  C22  C23  C24  180.00   0.0  0
 PMQ  CONST_14  HXT  OXT  C17  O18    0.00   0.0  0
 PMQ  Var_01    C22  C21  C20  N19  135.06  30.0  2
 PMQ  Var_02    C21  C20  N19  C17  108.71  30.0  3
 PMQ  Var_03    C20  N19  C17  O18    0.67  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PMQ  plan-1  C20  0.020
 PMQ  plan-1  C21  0.020
 PMQ  plan-1  C22  0.020
 PMQ  plan-1  C23  0.020
 PMQ  plan-1  C24  0.020
 PMQ  plan-1  C25  0.020
 PMQ  plan-1  C26  0.020
 PMQ  plan-1  H22  0.020
 PMQ  plan-1  H23  0.020
 PMQ  plan-1  H24  0.020
 PMQ  plan-1  H25  0.020
 PMQ  plan-1  H26  0.020
 PMQ  plan-2  C17  0.020
 PMQ  plan-2  O18  0.020
 PMQ  plan-2  N19  0.020
 PMQ  plan-2  OXT  0.020
 PMQ  plan-2  HXT  0.020

